# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 13:42:05 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-[3-(acetyloxymethyl)phenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 T7O  T7O  '3-[3-(acetyloxymethyl)phenyl]benzoic acid'  ligand  34  20  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T7O
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 T7O  C    C  CH3   0  -0.768   5.8943  -1.4093  -1.1910
 T7O  O    O  O     0  -0.458   5.9162  -0.7254   1.1109
 T7O  C1   C  C     0   0.572   5.3562  -0.7483   0.0428
 T7O  C10  C  CR16  0  -0.301  -1.2408  -1.5659  -0.3637
 T7O  C11  C  CR16  0  -0.225  -2.3699  -2.3697  -0.3812
 T7O  C12  C  CR16  0  -0.274  -3.6213  -1.8287  -0.1320
 T7O  C13  C  CR16  0  -0.329  -2.5988   0.3342   0.1597
 T7O  C14  C  CR6   0  -0.060  -3.7365  -0.4668   0.1390
 T7O  C15  C  C     0   0.536  -5.0459   0.1778   0.4145
 T7O  C2   C  CH2   0  -0.253   3.5108   0.4181   0.9538
 T7O  C3   C  CR6   0   0.101   2.2136   0.9710   0.4489
 T7O  C4   C  CR16  0  -0.354   1.0760   0.1731   0.4197
 T7O  C5   C  CR6   0   0.112  -0.1365   0.6581  -0.0685
 T7O  C6   C  CR16  0  -0.318  -0.1881   1.9733  -0.5329
 T7O  C7   C  CR16  0  -0.226   0.9407   2.7771  -0.5046
 T7O  C8   C  CR16  0  -0.303   2.1401   2.2793  -0.0167
 T7O  C9   C  CR6   0   0.110  -1.3382  -0.2002  -0.0904
 T7O  O1   O  O2    0  -0.449   4.1608  -0.2058  -0.1653
 T7O  O2   O  OH1   0  -0.593  -6.0606  -0.6730   0.3735
 T7O  O3   O  O     0  -0.437  -5.1782   1.3550   0.6503
 T7O  H2   H  HCH3  0   0.279   5.5659  -2.4506  -1.2074
 T7O  H1   H  HCH3  0   0.264   5.5392  -0.9348  -2.1028
 T7O  H    H  HCH3  0   0.266   6.9814  -1.4044  -1.1746
 T7O  H9   H  HCR6  0   0.266  -0.2767  -2.0062  -0.5851
 T7O  H10  H  HCR6  0   0.269  -2.2733  -3.4249  -0.5984
 T7O  H11  H  HCR6  0   0.271  -4.4908  -2.4702  -0.1537
 T7O  H12  H  HCR6  0   0.266  -2.7007   1.3865   0.3912
 T7O  H4   H  HCH2  0   0.254   4.1420   1.2129   1.3555
 T7O  H3   H  HCH2  0   0.254   3.3464  -0.3184   1.7427
 T7O  H5   H  HCR6  0   0.257   1.1342  -0.8373   0.8087
 T7O  H6   H  HCR6  0   0.261  -1.1113   2.3702  -0.9359
 T7O  H7   H  HCR6  0   0.263   0.8852   3.7939  -0.8705
 T7O  H8   H  HCR6  0   0.259   3.0194   2.9116   0.0058
 T7O  H13  H  HOH1  0   0.489  -6.8913  -0.2062   0.5485

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 T7O  C2   C3   single    1.498  0.020  1.498
 T7O  C2   O1   single    1.437  0.020  1.437
 T7O  O    C1   double    1.206  0.020  1.206
 T7O  C8   C3   aromatic  1.391  0.020  1.391
 T7O  C8   C7   aromatic  1.387  0.020  1.387
 T7O  C3   C4   aromatic  1.390  0.020  1.390
 T7O  O1   C1   single    1.329  0.020  1.329
 T7O  C1   C    single    1.500  0.020  1.500
 T7O  C7   C6   aromatic  1.386  0.020  1.386
 T7O  C4   C5   aromatic  1.394  0.020  1.394
 T7O  C6   C5   aromatic  1.396  0.020  1.396
 T7O  C5   C9   single    1.477  0.020  1.477
 T7O  C10  C9   aromatic  1.396  0.020  1.396
 T7O  C10  C11  aromatic  1.386  0.020  1.386
 T7O  C9   C13  aromatic  1.392  0.020  1.392
 T7O  C11  C12  aromatic  1.386  0.020  1.386
 T7O  C13  C14  aromatic  1.392  0.020  1.392
 T7O  C12  C14  aromatic  1.393  0.020  1.393
 T7O  C14  C15  single    1.485  0.020  1.485
 T7O  C15  O3   double    1.208  0.020  1.208
 T7O  C15  O2   single    1.325  0.020  1.325
 T7O  C    H2   single    0.970  0.020  1.090
 T7O  C    H1   single    0.970  0.020  1.090
 T7O  C    H    single    0.970  0.020  1.090
 T7O  C10  H9   single    0.930  0.020  1.080
 T7O  C11  H10  single    0.930  0.020  1.080
 T7O  C12  H11  single    0.930  0.020  1.080
 T7O  C13  H12  single    0.930  0.020  1.080
 T7O  C2   H4   single    0.970  0.020  1.090
 T7O  C2   H3   single    0.970  0.020  1.090
 T7O  C4   H5   single    0.930  0.020  1.080
 T7O  C6   H6   single    0.930  0.020  1.080
 T7O  C7   H7   single    0.930  0.020  1.080
 T7O  C8   H8   single    0.930  0.020  1.080
 T7O  O2   H13  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 T7O  H    C    H1   109.71  3.000
 T7O  H    C    H2   107.77  3.000
 T7O  H1   C    H2   107.77  3.000
 T7O  H    C    C1   110.15  3.000
 T7O  H1   C    C1   112.35  3.000
 T7O  H2   C    C1   108.95  3.000
 T7O  O1   C1   O    123.26  3.000
 T7O  O1   C1   C    111.95  3.000
 T7O  O    C1   C    124.77  3.000
 T7O  H9   C10  C9   119.99  3.000
 T7O  H9   C10  C11  119.14  3.000
 T7O  C9   C10  C11  120.86  3.000
 T7O  H10  C11  C12  119.84  3.000
 T7O  H10  C11  C10  119.70  3.000
 T7O  C12  C11  C10  120.46  3.000
 T7O  H11  C12  C14  121.17  3.000
 T7O  H11  C12  C11  119.41  3.000
 T7O  C14  C12  C11  119.42  3.000
 T7O  H12  C13  C9   119.81  3.000
 T7O  H12  C13  C14  119.07  3.000
 T7O  C9   C13  C14  121.12  3.000
 T7O  C15  C14  C13  117.92  3.000
 T7O  C15  C14  C12  122.22  3.000
 T7O  C13  C14  C12  119.86  3.000
 T7O  O3   C15  O2   123.23  3.000
 T7O  O2   C15  C14  113.00  3.000
 T7O  O3   C15  C14  123.77  3.000
 T7O  H3   C2   H4   108.20  3.000
 T7O  H3   C2   O1   109.76  3.000
 T7O  H4   C2   O1   109.96  3.000
 T7O  H3   C2   C3   111.24  3.000
 T7O  H4   C2   C3   110.86  3.000
 T7O  O1   C2   C3   106.83  3.000
 T7O  C8   C3   C4   119.33  3.000
 T7O  C4   C3   C2   120.27  3.000
 T7O  C8   C3   C2   120.39  3.000
 T7O  H5   C4   C5   119.77  3.000
 T7O  H5   C4   C3   118.92  3.000
 T7O  C5   C4   C3   121.30  3.000
 T7O  C9   C5   C6   120.84  3.000
 T7O  C9   C5   C4   120.70  3.000
 T7O  C6   C5   C4   118.46  3.000
 T7O  H6   C6   C7   119.30  3.000
 T7O  H6   C6   C5   120.06  3.000
 T7O  C7   C6   C5   120.64  3.000
 T7O  H7   C7   C8   120.03  3.000
 T7O  H7   C7   C6   119.75  3.000
 T7O  C8   C7   C6   120.21  3.000
 T7O  H8   C8   C7   119.98  3.000
 T7O  H8   C8   C3   119.95  3.000
 T7O  C7   C8   C3   120.07  3.000
 T7O  C5   C9   C13  120.74  3.000
 T7O  C13  C9   C10  118.29  3.000
 T7O  C5   C9   C10  120.97  3.000
 T7O  C2   O1   C1   117.53  3.000
 T7O  H13  O2   C15  109.98  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 T7O  CONST_03  C14  C13  C9   C10     0.00   0.0  0
 T7O  CONST_04  C14  C12  C11  C10     0.00   0.0  0
 T7O  CONST_05  C5   C9   C10  C11   180.00   0.0  0
 T7O  CONST_06  C13  C9   C10  C11     0.00   0.0  0
 T7O  CONST_07  C13  C14  C12  C11     0.00   0.0  0
 T7O  CONST_08  C9   C10  C11  C12     0.00   0.0  0
 T7O  CONST_09  C9   C13  C14  C12     0.00   0.0  0
 T7O  CONST_12  C5   C9   C13  C14   180.00   0.0  0
 T7O  CONST_13  C6   C7   C8   C3      0.00   0.0  0
 T7O  CONST_14  C6   C5   C4   C3      0.00   0.0  0
 T7O  CONST_15  C9   C5   C4   C3    180.00   0.0  0
 T7O  CONST_16  C7   C8   C3   C4      0.00   0.0  0
 T7O  CONST_17  C7   C6   C5   C4      0.00   0.0  0
 T7O  CONST_18  C8   C3   C4   C5      0.00   0.0  0
 T7O  CONST_19  C8   C7   C6   C5      0.00   0.0  0
 T7O  CONST_20  C9   C5   C6   C7    180.00   0.0  0
 T7O  CONST_21  C15  C14  C12  C11   180.00   0.0  0
 T7O  CONST_22  C9   C13  C14  C15   180.00   0.0  0
 T7O  CONST_23  C7   C8   C3   C2    180.00   0.0  0
 T7O  CONST_24  C5   C4   C3   C2    180.00   0.0  0
 T7O  CONST_25  H12  C13  C9   C10   180.00   0.0  0
 T7O  CONST_26  H11  C12  C11  C10   180.00   0.0  0
 T7O  CONST_27  H9   C10  C11  C12   180.00   0.0  0
 T7O  CONST_28  H10  C11  C12  C14   180.00   0.0  0
 T7O  CONST_29  H7   C7   C8   C3    180.00   0.0  0
 T7O  CONST_30  H8   C8   C3   C4    180.00   0.0  0
 T7O  CONST_31  H6   C6   C5   C4    180.00   0.0  0
 T7O  CONST_32  H5   C4   C5   C6    180.00   0.0  0
 T7O  CONST_33  H13  O2   C15  C14   180.00   0.0  0
 T7O  Var_01    O3   C15  C14  C12  -179.87  30.0  2
 T7O  Var_02    O1   C2   C3   C4     87.14  30.0  3
 T7O  Var_03    C3   C2   O1   C1    178.65  30.0  1
 T7O  Var_04    H2   C    C1   O      88.95  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 T7O  plan-1  C10  0.020
 T7O  plan-1  C11  0.020
 T7O  plan-1  C12  0.020
 T7O  plan-1  C13  0.020
 T7O  plan-1  C14  0.020
 T7O  plan-1  C15  0.020
 T7O  plan-1  C5   0.020
 T7O  plan-1  C9   0.020
 T7O  plan-1  H9   0.020
 T7O  plan-1  H10  0.020
 T7O  plan-1  H11  0.020
 T7O  plan-1  H12  0.020
 T7O  plan-2  C2   0.020
 T7O  plan-2  C3   0.020
 T7O  plan-2  C4   0.020
 T7O  plan-2  C5   0.020
 T7O  plan-2  C6   0.020
 T7O  plan-2  C7   0.020
 T7O  plan-2  C8   0.020
 T7O  plan-2  C9   0.020
 T7O  plan-2  H5   0.020
 T7O  plan-2  H6   0.020
 T7O  plan-2  H7   0.020
 T7O  plan-2  H8   0.020
 T7O  plan-3  C14  0.020
 T7O  plan-3  C15  0.020
 T7O  plan-3  O2   0.020
 T7O  plan-3  O3   0.020
 T7O  plan-3  H13  0.020
 T7O  plan-4  C    0.020
 T7O  plan-4  O    0.020
 T7O  plan-4  C1   0.020
 T7O  plan-4  O1   0.020

